Coordinate-Free and Low-Order Scaling Machine Learning Model for Atomic Partial Charge Prediction for Any Size of Molecules von Xie, Qin, Horsfield, Andrew P.

Volltext

Revealing Interface Polarization Effects on the Electrical Double Layer with Efficient Open Boundary Simulations under Potential Control von Buraschi, Margherita, Horsfield, Andrew P., Cucinotta, Clotilde S.

Volltext

A computational model for a molecular chemical sensor von Li, Mengxuan, Cucinotta, Clotilde S, Horsfield, Andrew P

Volltext

Electron spin changes during general anesthesia in Drosophila von Turin, Luca, Skoulakis, Efthimios M C, Horsfield, Andrew P

Volltext

Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study von Li, Bingxin, Xiao, Chengcheng, Harrison, Nicholas M, Fogarty, Richard M, Horsfield, Andrew P

Volltext

Nonlocal Effects in the Nanofocusing Performance of Plasmonic Tips von Wiener, Aeneas, Fernández-Domínguez, Antonio I, Horsfield, Andrew P, Pendry, John B, Maier, Stefan A

Volltext

Efficient local-orbitals based method for ultrafast dynamics von Boleininger, Max, Horsfield, Andrew P.

Volltext

First-principles calculation of Mg/MgO interfacial free energies von Xu, Wenwu, Horsfield, Andrew P., Wearing, David, Lee, Peter D.

Volltext

QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped p-terphenyl crystal von Bertoni, Andrés I., Fogarty, Richard M., Sánchez, Cristián G., Horsfield, Andrew P.

Volltext

The swipe card model of odorant recognition von Brookes, Jennifer C, Horsfield, Andrew P, Stoneham, A Marshall

Volltext

Rectification and negative differential resistance via orbital level pinning von Thong, Aaron Zhenghui, Shaffer, Milo S. P., Horsfield, Andrew P.

Volltext

Accelerating GW calculations through machine-learned dielectric matrices von Zauchner, Mario G., Horsfield, Andrew, Lischner, Johannes

Volltext

Why Ni is absent from the surface of La2NiO4+δ? von Wu, Ji, Pramana, Stevin S, Skinner, Stephen J, Kilner, John A, Horsfield, Andrew P

Volltext

Electron-Energy Loss Study of Nonlocal Effects in Connected Plasmonic Nanoprisms von Wiener, Aeneas, Duan, Huigao, Bosman, Michel, Horsfield, Andrew P, Pendry, John B, Yang, Joel K. W, Maier, Stefan A, Fernández-Domínguez, Antonio I

Volltext

HOMO-LUMO coupling: the fourth rule for highly effective molecular rectifiers von Thong, Aaron Zhenghui, Shaffer, Milo S P, Horsfield, Andrew P

Volltext

Which wets TiB2 inoculant particles: Al or Al3Ti? von Wearing, David, Horsfield, Andrew P., Xu, Wenwu, Lee, Peter D.

Volltext

Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO4.25 von Pramana, Stevin S, Baikie, Tom, An, Tao, Tucker, Matthew G, Wu, Ji, Schreyer, Martin K, Wei, Fengxia, Bayliss, Ryan D, Kloc, Christian L, White, Timothy J, Horsfield, Andrew P, Skinner, Stephen J

Volltext

Gaussian polarizable-ion tight binding von Boleininger, Max, Guilbert, Anne AY, Horsfield, Andrew P.

Volltext

Effect of fungicide use strategies on the control of early blight ( Alternaria solani ) and potato yield von Horsfield, Andrew, Wicks, Trevor, Davies, Kent, Wilson, Doug, Paton, Scott

Volltext

Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach? von Sánchez, Cristián G., Stamenova, Maria, Sanvito, Stefano, Bowler, D. R., Horsfield, Andrew P., Todorov, Tchavdar N.

Volltext